(3R,7S,8aS)-7-({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}amino)-3-[(1S)-1-hydroxyethyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 619864
• Molecular Formular: C19H21FN4O3S
• Molecular Mass: 404.4584432
• Monoisotopic Mass: 404.13183977
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1nc(cs1)c1ccc(cc1)F)[C@@H](O)C
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)[C@@H](O)C
• InChI: InChI=1S/C19H21FN4O3S/c1-10(25)17-19(27)24-8-13(6-15(24)18(26)23-17)21-7-16-22-14(9-28-16)11-2-4-12(20)5-3-11/h2-5,9-10,13,15,17,21,25H,6-8H2,1H3,(H,23,26)/t10-,13-,15-,17+/m0/s1
• InChIKey: CEIYJEZTMLHECU-CDUAKIRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,7S,8aS)-7-({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}amino)-3-[(1S)-1-hydroxyethyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,7S,8aS)-7-({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}amino)-3-[(1S)-1-hydroxyethyl]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,7S,8aS)-7-({[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}amino)-3-[(1S)-1-hydroxyethyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.602791
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4885715
• LogD (pH = 7.4): 0.08779334
• Log P: 0.3795036
• Molar Refractivity: 100.125 cm^3
• Polarizability: 40.290955 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.96
• LOG S: -1.39
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 5